NP-MRD: Showing NP-Card for trigohownin B (NP0036021)

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Record Information

Version

2.0

Created at

2021-06-20 19:18:21 UTC

Updated at

2021-06-30 00:07:27 UTC

NP-MRD ID

NP0036021

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trigohownin B

Provided By

JEOL Database JEOL Logo

Description

trigohownin B is found in Hippospongia lachne. trigohownin B was first documented in 2011 (Dong, S. -H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121183D          

 99105  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202121183D          

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 14  9  1  0  0  0  0
 33 35  1  0  0  0  0
 42 43  1  0  0  0  0
 50 52  1  0  0  0  0
 23 24  1  0  0  0  0
 17 16  1  0  0  0  0
 43 44  1  0  0  0  0
 16  4  1  0  0  0  0
 43 45  2  0  0  0  0
  4  6  1  0  0  0  0
 19 20  1  0  0  0  0
  6 52  1  0  0  0  0
 20 22  2  0  0  0  0
 31 26  1  0  0  0  0
 20 21  1  0  0  0  0
 27 28  1  0  0  0  0
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 40 84  1  0  0  0  0
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 46 89  1  1  0  0  0
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 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036021

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C(=C([H])[H])C([H])([H])[H])[C@@]2([H])O[C@]3(O[C@]1([H])[C@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4(OC(=O)C5=C([H])C([H])=C([H])C([H])=C5[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]4([H])[C@@]1(O3)[C@]2([H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O13/c1-20(2)37(46)31-22(4)38-28-19-21(3)30(47-23(5)41)39(28,52-34(44)26-15-11-9-12-16-26)35(49-25(7)43)36(8,45)32(48-24(6)42)29(38)33(37)51-40(50-31,53-38)27-17-13-10-14-18-27/h9-18,21-22,28-33,35,45-46H,1,19H2,2-8H3/t21-,22+,28-,29-,30-,31-,32-,33+,35+,36+,37-,38-,39+,40-/m0/s1

> <INCHI_KEY>
BLUSOKYDJJUZIT-OEAAUOGISA-N

> <FORMULA>
C40H46O13

> <MOLECULAR_WEIGHT>
734.795

> <EXACT_MASS>
734.293841541

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
74.29209798244587

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4S,5S,6R,7R,8R,9S,10S,11R,13S,15S,16R,18S)-5,7,9-tris(acetyloxy)-8,18-dihydroxy-4,8,16-trimethyl-13-phenyl-18-(prop-1-en-2-yl)-12,14,17-trioxapentacyclo[11.3.1.1^{11,15}.0^{1,10}.0^{2,6}]octadecan-6-yl benzoate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
4.414017971999999

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.048706301814288

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.268304695522112

> <JCHEM_PKA_STRONGEST_BASIC>
-3.69715436386865

> <JCHEM_POLAR_SURFACE_AREA>
173.35

> <JCHEM_REFRACTIVITY>
182.90699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S,5S,6R,7R,8R,9S,10S,11R,13S,15S,16R,18S)-5,7,9-tris(acetyloxy)-8,18-dihydroxy-4,8,16-trimethyl-13-phenyl-18-(prop-1-en-2-yl)-12,14,17-trioxapentacyclo[11.3.1.1^{11,15}.0^{1,10}.0^{2,6}]octadecan-6-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99105  0  0  0  0  0  0  0  0999 V2000
   -0.5074   -0.2197   -3.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103   -1.3204   -3.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -2.5961   -3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -1.3749   -2.1964 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5479   -1.5010   -3.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5838   -2.6535   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530   -1.4903    0.2826 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0709   -1.6476    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256   -2.6882    1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  3
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  7  8  1  0
  8 15  1  0
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 26 76  1  1
 18 68  1  6
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  3 56  1  0
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 44 87  1  0
 44 88  1  0
 21 69  1  0
 21 70  1  0
 21 71  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.507  -0.220  -3.488  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.210  -1.320  -3.193  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.085  -2.596  -3.947  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.372  -1.375  -2.196  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.548  -1.501  -3.021  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.337  -2.592  -1.233  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.584  -2.654  -0.519  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.753  -1.490   0.283  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.071  -1.648   1.028  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.226  -2.688   1.965  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.420  -2.855   2.668  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.485  -1.986   2.447  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.357  -0.953   1.522  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.162  -0.785   0.818  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.798  -0.322  -0.528  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.577  -0.150  -1.260  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.409   0.002  -0.258  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.452   1.409   0.402  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.321   1.423   1.548  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.475   2.140   1.459  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.278   1.968   2.712  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.801   2.854   0.523  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.953   1.972   0.789  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.786   3.455   1.197  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.781   1.991  -0.392  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.702   1.211   1.928  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.988   1.876   2.072  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.348   2.305   3.312  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.714   2.915   3.270  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.662   2.196   4.318  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.904  -0.344   1.728  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.388  -0.727   0.416  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.629  -0.378   0.004  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.442   0.310   0.594  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.871  -0.938  -1.341  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.525  -2.259  -1.646  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.783  -2.767  -2.919  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.392  -1.961  -3.882  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.754  -0.649  -3.572  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.500  -0.137  -2.299  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.787  -0.997   2.857  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.508  -2.131   2.313  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.781  -2.312   2.765  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.415  -3.461   2.043  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.334  -1.653   3.633  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.766  -1.501   3.890  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.292  -2.502   4.907  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.688  -2.104   2.985  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.495  -1.005   1.931  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.417  -1.247   0.693  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.731  -1.387   1.264  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.179  -2.516  -0.201  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.131  -3.865   0.525  0.00  0.00           C+0
HETATM   54  H   UNK     0      -1.305  -0.247  -4.226  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.327   0.751  -3.037  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.826  -2.996  -4.405  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.503  -3.353  -3.277  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.809  -2.441  -4.754  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.307  -1.543  -2.407  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.289  -3.520  -1.812  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.401  -3.376   2.146  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.518  -3.665   3.387  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.416  -2.116   2.992  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.189  -0.275   1.345  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.091   0.031   0.100  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.712   0.752  -1.867  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.509  -0.025  -0.846  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.825   2.095  -0.372  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.312   0.912   2.995  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.304   2.302   2.533  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.837   2.562   3.516  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.256   4.014   0.417  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.754   3.955   1.310  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.231   3.559   2.135  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.677   2.251  -0.093  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.126   1.363   2.850  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.966   3.308   4.259  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.449   2.155   2.995  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.729   3.742   2.555  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.070  -2.899  -0.895  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.515  -3.792  -3.163  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.593  -2.357  -4.874  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.236  -0.026  -4.322  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.789   0.884  -2.058  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.480  -0.283   3.305  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.427  -3.616   2.428  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.478  -3.238   0.975  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.835  -4.371   2.214  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.348  -0.643   4.433  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.115  -2.070   5.484  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.499  -2.781   5.610  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.648  -3.424   4.436  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.235  -2.316   3.534  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.063  -3.037   2.572  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.085  -0.296   2.540  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.764  -2.411  -0.744  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.843  -3.919   1.354  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.879  -4.064   0.894  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.353  -4.694  -0.155  0.00  0.00           H+0
CONECT    1    2   54   55                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   56   57   58                                             
CONECT    4    5    2   16    6                                             
CONECT    5    4   59                                                       
CONECT    6    7    4   52   60                                             
CONECT    7    6    8                                                       
CONECT    8   51    7   15    9                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11   61                                                  
CONECT   11   10   12   62                                                  
CONECT   12   11   13   63                                                  
CONECT   13   12   14   64                                                  
CONECT   14   13    9   65                                                  
CONECT   15   16    8                                                       
CONECT   16   15   17    4   66                                             
CONECT   17   18   67   50   16                                             
CONECT   18   17   23   19   68                                             
CONECT   19   18   20                                                       
CONECT   20   19   22   21                                                  
CONECT   21   20   69   70   71                                             
CONECT   22   20                                                            
CONECT   23   26   25   18   24                                             
CONECT   24   23   72   73   74                                             
CONECT   25   23   75                                                       
CONECT   26   23   27   31   76                                             
CONECT   27   26   28                                                       
CONECT   28   29   30   27                                                  
CONECT   29   28   77   78   79                                             
CONECT   30   28                                                            
CONECT   31   32   49   41   26                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   36   40   33                                                  
CONECT   36   35   37   80                                                  
CONECT   37   36   38   81                                                  
CONECT   38   39   37   82                                                  
CONECT   39   38   40   83                                                  
CONECT   40   39   35   84                                                  
CONECT   41   42   46   31   85                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   86   87   88                                             
CONECT   45   43                                                            
CONECT   46   47   48   41   89                                             
CONECT   47   46   90   91   92                                             
CONECT   48   49   46   93   94                                             
CONECT   49   31   95   48   50                                             
CONECT   50   51   17   49   52                                             
CONECT   51   50    8                                                       
CONECT   52   53   50    6   96                                             
CONECT   53   52   97   98   99                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
CONECT   82   38                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   44                                                            
CONECT   87   44                                                            
CONECT   88   44                                                            
CONECT   89   46                                                            
CONECT   90   47                                                            
CONECT   91   47                                                            
CONECT   92   47                                                            
CONECT   93   48                                                            
CONECT   94   48                                                            
CONECT   95   49                                                            
CONECT   96   52                                                            
CONECT   97   53                                                            
CONECT   98   53                                                            
CONECT   99   53                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  210    0
END

RDKit          3D

99105  0  0  0  0  0  0  0  0999 V2000
   -0.5074   -0.2197   -3.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103   -1.3204   -3.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -2.5961   -3.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -1.3749   -2.1964 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5479   -1.5010   -3.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -2.5917   -1.2327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5838   -2.6535   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530   -1.4903    0.2826 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0709   -1.6476    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256   -2.6882    1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203   -2.8551    2.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4851   -1.9860    2.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3572   -0.9526    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620   -0.7854    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.3219   -0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767   -0.1503   -1.2598 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4090    0.0021   -0.2577 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4523    1.4094    0.4021 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3214    1.4228    1.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.1397    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    1.9677    2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007    2.8537    0.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    1.9723    0.7887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7858    3.4549    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    1.9912   -0.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    1.2108    1.9281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9879    1.8760    2.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478    2.3050    3.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141    2.9151    3.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622    2.1963    4.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035   -0.3441    1.7285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3880   -0.7274    0.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -0.3776    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418    0.3098    0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713   -0.9379   -1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247   -2.2591   -1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832   -2.7671   -2.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920   -1.9606   -3.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537   -0.6486   -3.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   -0.1367   -2.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871   -0.9970    2.8569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5081   -2.1310    2.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7808   -2.3115    2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4149   -3.4608    2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336   -1.6527    3.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -1.5012    3.8902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2915   -2.5023    4.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882   -2.1045    2.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -1.0047    1.9312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4174   -1.2467    0.6931 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7309   -1.3871    1.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789   -2.5161   -0.2013 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1305   -3.8645    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052   -0.2470   -4.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    0.7506   -3.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258   -2.9959   -4.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -3.3529   -3.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -2.4412   -4.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -1.5428   -2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -3.5202   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -3.3756    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5184   -3.6646    3.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161   -2.1157    2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1887   -0.2751    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0911    0.0307    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.7519   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -0.0246   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    2.0945   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120    0.9123    2.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    2.3020    2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    2.5620    3.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    4.0144    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539    3.9554    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    3.5586    2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    2.2510   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    1.3632    2.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2353   -2.3157    3.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8425   -3.9193    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₆O₁₃

Average Mass

734.7950 Da

Monoisotopic Mass

734.29384 Da

IUPAC Name

(1R,2S,4S,5S,6R,7R,8R,9S,10S,11R,13S,15S,16R,18S)-5,7,9-tris(acetyloxy)-8,18-dihydroxy-4,8,16-trimethyl-13-phenyl-18-(prop-1-en-2-yl)-12,14,17-trioxapentacyclo[11.3.1.1^{11,15}.0^{1,10}.0^{2,6}]octadecan-6-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C(=C([H])[H])C([H])([H])[H])[C@@]2([H])O[C@]3(O[C@]1([H])[C@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4(OC(=O)C5=C([H])C([H])=C([H])C([H])=C5[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]4([H])[C@@]1(O3)[C@]2([H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C40H46O13/c1-20(2)37(46)31-22(4)38-28-19-21(3)30(47-23(5)41)39(28,52-34(44)26-15-11-9-12-16-26)35(49-25(7)43)36(8,45)32(48-24(6)42)29(38)33(37)51-40(50-31,53-38)27-17-13-10-14-18-27/h9-18,21-22,28-33,35,45-46H,1,19H2,2-8H3/t21-,22+,28-,29-,30-,31-,32-,33+,35+,36+,37-,38-,39+,40-/m0/s1

InChI Key

BLUSOKYDJJUZIT-OEAAUOGISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hippospongia lachne	JEOL database	Dong, S. -H., et al, J. Nat. Prod. 74, 1255 (2011)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.42	ALOGPS
logP	4.41	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.27	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	173.35 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	182.91 m³·mol⁻¹	ChemAxon
Polarizability	74.29 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Dong, S. -H., et al. (2011). Dong, S. -H., et al, J. Nat. Prod. 74, 1255 (2011). J. Nat. Prod..

Showing NP-Card for trigohownin B (NP0036021)

MOL for NP0036021 (trigohownin B)

3D MOL for NP0036021 (trigohownin B)

3D SDF for NP0036021 (trigohownin B)

3D-SDF for NP0036021 (trigohownin B)

PDB for NP0036021 (trigohownin B)

3D PDB for NP0036021 (trigohownin B)

SMILES for NP0036021 (trigohownin B)

INCHI for NP0036021 (trigohownin B)

Structure for NP0036021 (trigohownin B)

3D Structure for NP0036021 (trigohownin B)